MAX_SD_STEPS | |||||||||||||||||||||||||||||||||||||||||
Specify the maximum number of SD steps to perform before switching on DIIS (the minimum number will always be equal to N_DIIS). | |||||||||||||||||||||||||||||||||||||||||
This optional keyword expects an integer. Default value: 1 | |||||||||||||||||||||||||||||||||||||||||
MAX_STEPS | |||||||||||||||||||||||||||||||||||||||||
Specify the maximum number of optimization steps | |||||||||||||||||||||||||||||||||||||||||
This optional keyword expects an integer. Default value: 100 | |||||||||||||||||||||||||||||||||||||||||
N_DIIS | |||||||||||||||||||||||||||||||||||||||||
N_DIIS 4 | |||||||||||||||||||||||||||||||||||||||||
Number of history vectors to be used with DIIS | |||||||||||||||||||||||||||||||||||||||||
This optional keyword expects an integer. Default value: 7 | |||||||||||||||||||||||||||||||||||||||||
variants: NDIIS | |||||||||||||||||||||||||||||||||||||||||
STEPSIZE | |||||||||||||||||||||||||||||||||||||||||
STEPSIZE Initial stepsize used for the line search, sometimes this parametercan be reduced to stablize DIIS
| This optional keyword expects a real. Default value: 1.0000000000000000E+00
| MAX_STEPSIZE |
| MAX_STEPSIZE | Maximum stepsize used for the line search, sometimes this parametercan be reduced to stablize the LS for particularly difficult initial geometries
| This optional keyword expects a real. Default value: 2.0000000000000000E+00
| NP_LS |
| NP_LS | Number of points used in the line search SD.
| This optional keyword expects an integer. Default value: 2
| NO_LS |
|
| Does not perform LS during SD. Useful in combination with a proper STEPSIZE for particularly out of equilibrium starting geometries.
| This optional keyword expects a logical | This keyword behaves as a switch T
. Default value: F
| CHECK_DIIS |
|
| Performes a series of checks on the DIIS solution in order to accept the DIIS step. If set to .FALSE. the only check performed is that the angle between the DIIS solution and the reference vector is less than Pi/2. Can be useful if many DIIS steps are rejected.
| This optional keyword expects a logical | This keyword behaves as a switch T
. Default value: T
| |